REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1xh3_1_B DATA FIRST_RESID 1 DATA SEQUENCE IQRTPKIQVY SRHPAENGKS NFLNcYVSGF HPSDIEVDLL KNGERIEKVE DATA SEQUENCE HSDLSFSKDW SFYLLYYTEF TPTEKDEYAc RVNHVTLSQP KIVKWDRDM VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.147 176.117 0.051 0.000 1.063 1 I CA 0.000 61.308 61.300 0.013 0.000 1.566 1 I CB 0.000 38.000 38.000 0.000 0.000 1.214 2 Q N 3.913 123.771 119.800 0.097 0.000 2.257 2 Q HA 0.717 5.058 4.340 0.001 0.000 0.262 2 Q C -0.749 175.364 176.000 0.188 0.000 0.997 2 Q CA -0.944 54.969 55.803 0.183 0.000 0.873 2 Q CB 2.801 31.648 28.738 0.182 0.000 1.312 2 Q HN 0.388 nan 8.270 nan 0.000 0.450 3 R N 0.408 121.070 120.500 0.271 0.000 2.561 3 R HA 0.389 4.730 4.340 0.001 0.000 0.297 3 R C -0.789 175.638 176.300 0.213 0.000 0.969 3 R CA -0.483 55.744 56.100 0.212 0.000 0.879 3 R CB 2.225 32.639 30.300 0.190 0.000 1.178 3 R HN 0.447 nan 8.270 nan 0.000 0.445 4 T N 3.728 118.364 114.554 0.137 0.000 2.909 4 T HA 0.338 4.689 4.350 0.001 0.000 0.289 4 T C -2.221 172.492 174.700 0.023 0.000 1.005 4 T CA -1.895 60.246 62.100 0.067 0.000 1.084 4 T CB 0.840 69.759 68.868 0.085 0.000 0.975 4 T HN 0.316 nan 8.240 nan 0.000 0.509 5 P HA 0.201 nan 4.420 nan 0.000 0.271 5 P C -0.726 176.588 177.300 0.023 0.000 1.216 5 P CA -0.268 62.826 63.100 -0.010 0.000 0.771 5 P CB 0.517 32.071 31.700 -0.244 0.000 0.864 6 K N 2.843 123.284 120.400 0.068 0.000 2.237 6 K HA 0.495 4.816 4.320 0.001 0.000 0.270 6 K C 0.080 176.710 176.600 0.050 0.000 1.015 6 K CA -0.367 55.956 56.287 0.059 0.000 0.949 6 K CB 0.476 33.019 32.500 0.072 0.000 0.976 6 K HN 0.443 nan 8.250 nan 0.000 0.472 7 I N 2.008 122.619 120.570 0.070 0.000 2.534 7 I HA 0.164 4.335 4.170 0.001 0.000 0.288 7 I C -0.792 175.420 176.117 0.158 0.000 1.077 7 I CA -0.634 60.721 61.300 0.091 0.000 1.051 7 I CB 2.076 40.107 38.000 0.051 0.000 1.234 7 I HN 0.422 nan 8.210 nan 0.000 0.425 8 Q N 5.045 125.002 119.800 0.261 0.000 2.353 8 Q HA 0.721 5.061 4.340 0.001 0.000 0.268 8 Q C -1.383 174.891 176.000 0.457 0.000 1.045 8 Q CA -0.938 55.072 55.803 0.345 0.000 0.811 8 Q CB 3.638 32.583 28.738 0.344 0.000 1.305 8 Q HN 0.394 nan 8.270 nan 0.000 0.447 9 V N 3.395 123.566 119.914 0.428 0.000 2.487 9 V HA 0.637 4.758 4.120 0.001 0.000 0.298 9 V C -1.126 175.284 176.094 0.526 0.000 1.028 9 V CA -0.722 61.776 62.300 0.330 0.000 0.860 9 V CB 0.609 32.579 31.823 0.245 0.000 0.991 9 V HN 0.780 nan 8.190 nan 0.000 0.427 10 Y N 1.564 121.953 120.300 0.149 0.000 2.741 10 Y HA 0.753 5.304 4.550 0.001 0.000 0.339 10 Y C -0.387 175.501 175.900 -0.019 0.000 1.226 10 Y CA -1.200 57.039 58.100 0.232 0.000 1.072 10 Y CB 0.897 39.477 38.460 0.200 0.000 1.331 10 Y HN 0.567 nan 8.280 nan 0.000 0.453 11 S N 0.845 116.688 115.700 0.238 0.000 2.651 11 S HA 0.462 4.932 4.470 0.001 0.000 0.291 11 S C 0.734 175.435 174.600 0.168 0.000 1.141 11 S CA -0.529 57.728 58.200 0.094 0.000 1.027 11 S CB 2.201 65.586 63.200 0.308 0.000 1.043 11 S HN 1.021 nan 8.310 nan 0.000 0.530 12 R N 0.488 121.017 120.500 0.049 0.000 2.081 12 R HA -0.044 4.297 4.340 0.001 0.000 0.235 12 R C 0.094 176.256 176.300 -0.230 0.000 1.131 12 R CA 1.205 57.226 56.100 -0.132 0.000 0.960 12 R CB -0.144 29.972 30.300 -0.306 0.000 0.856 12 R HN 0.764 nan 8.270 nan 0.000 0.436 13 H N -0.589 118.585 119.070 0.173 0.000 2.670 13 H HA 0.348 4.905 4.556 0.001 0.000 0.361 13 H C -2.334 173.094 175.328 0.165 0.000 1.169 13 H CA -2.902 53.229 56.048 0.140 0.000 1.198 13 H CB 1.191 31.020 29.762 0.112 0.000 1.700 13 H HN 0.007 nan 8.280 nan 0.000 0.542 14 P HA 0.009 nan 4.420 nan 0.000 0.262 14 P C -0.589 176.843 177.300 0.219 0.000 1.182 14 P CA 0.079 63.309 63.100 0.216 0.000 0.761 14 P CB 0.252 32.040 31.700 0.147 0.000 0.795 15 A N 3.861 126.840 122.820 0.265 0.000 2.454 15 A HA 0.214 4.534 4.320 0.001 0.000 0.260 15 A C 0.123 177.797 177.584 0.150 0.000 1.106 15 A CA 0.024 52.220 52.037 0.266 0.000 0.780 15 A CB -0.149 19.158 19.000 0.512 0.000 1.044 15 A HN 0.543 nan 8.150 nan 0.000 0.498 16 E N 2.488 122.735 120.200 0.079 0.000 2.241 16 E HA 0.178 4.528 4.350 0.001 0.000 0.263 16 E C -1.043 175.565 176.600 0.013 0.000 0.882 16 E CA -1.050 55.375 56.400 0.043 0.000 0.769 16 E CB 1.290 31.003 29.700 0.022 0.000 1.185 16 E HN 0.694 nan 8.360 nan 0.000 0.415 17 N N 1.152 119.869 118.700 0.028 0.000 2.412 17 N HA 0.036 4.777 4.740 0.001 0.000 0.258 17 N C 1.067 176.571 175.510 -0.010 0.000 1.236 17 N CA 1.405 54.466 53.050 0.019 0.000 0.882 17 N CB 0.936 39.445 38.487 0.037 0.000 1.066 17 N HN 0.923 nan 8.380 nan 0.000 0.465 18 G N 1.153 109.934 108.800 -0.031 0.000 2.179 18 G HA2 -0.293 3.668 3.960 0.001 0.000 0.260 18 G HA3 -0.293 3.668 3.960 0.001 0.000 0.260 18 G C -0.168 174.697 174.900 -0.059 0.000 0.977 18 G CA 0.180 45.258 45.100 -0.038 0.000 0.641 18 G HN 0.556 nan 8.290 nan 0.000 0.533 19 K N 0.892 121.244 120.400 -0.081 0.000 2.274 19 K HA 0.538 4.858 4.320 0.001 0.000 0.262 19 K C 0.227 176.741 176.600 -0.143 0.000 0.961 19 K CA -0.332 55.904 56.287 -0.085 0.000 0.833 19 K CB 1.925 34.391 32.500 -0.055 0.000 1.102 19 K HN 0.136 nan 8.250 nan 0.000 0.436 20 S N 2.504 118.128 115.700 -0.126 0.000 2.563 20 S HA 0.037 4.508 4.470 0.001 0.000 0.284 20 S C -0.057 174.471 174.600 -0.120 0.000 1.331 20 S CA 0.119 58.222 58.200 -0.162 0.000 1.047 20 S CB 0.144 63.275 63.200 -0.115 0.000 0.859 20 S HN 0.699 nan 8.310 nan 0.000 0.514 21 N N 1.216 119.816 118.700 -0.167 0.000 3.364 21 N HA 0.480 5.221 4.740 0.001 0.000 0.294 21 N C -2.108 173.436 175.510 0.056 0.000 1.562 21 N CA -0.536 52.545 53.050 0.051 0.000 0.862 21 N CB 0.702 39.155 38.487 -0.057 0.000 1.691 21 N HN 0.507 nan 8.380 nan 0.000 0.572 22 F N 0.829 120.911 119.950 0.220 0.000 2.540 22 F HA 0.515 5.043 4.527 0.001 0.000 0.317 22 F C -0.136 175.609 175.800 -0.092 0.000 1.104 22 F CA -0.753 57.316 58.000 0.116 0.000 0.913 22 F CB 1.635 40.637 39.000 0.004 0.000 1.170 22 F HN 0.221 nan 8.300 nan 0.000 0.450 23 L N 4.885 125.897 121.223 -0.352 0.000 2.272 23 L HA 0.539 4.879 4.340 0.001 0.000 0.289 23 L C -0.968 175.627 176.870 -0.457 0.000 1.032 23 L CA -0.206 54.062 54.840 -0.953 0.000 0.810 23 L CB 0.394 41.457 42.059 -1.659 0.000 1.205 23 L HN 0.445 nan 8.230 nan 0.000 0.422 24 N N 3.738 122.109 118.700 -0.548 0.000 2.361 24 N HA 0.439 5.180 4.740 0.001 0.000 0.302 24 N C -1.446 173.814 175.510 -0.416 0.000 1.074 24 N CA -0.315 52.441 53.050 -0.488 0.000 0.850 24 N CB 1.909 39.803 38.487 -0.988 0.000 1.228 24 N HN 0.646 nan 8.380 nan 0.000 0.491 25 c N 3.669 122.221 118.600 -0.080 0.000 2.344 25 c HA 0.439 5.010 4.570 0.001 0.000 0.326 25 c C -1.152 173.115 174.090 0.295 0.000 1.201 25 c CA -0.751 55.626 56.329 0.080 0.000 1.410 25 c CB -1.168 41.371 42.510 0.048 0.000 2.070 25 c HN 0.675 nan 8.230 nan 0.000 0.445 26 Y N 6.692 127.140 120.300 0.246 0.000 2.342 26 Y HA 0.596 5.147 4.550 0.001 0.000 0.338 26 Y C -0.120 175.949 175.900 0.281 0.000 0.965 26 Y CA -0.666 57.625 58.100 0.318 0.000 1.159 26 Y CB 1.342 40.042 38.460 0.399 0.000 1.157 26 Y HN 0.684 nan 8.280 nan 0.000 0.486 27 V N 3.612 123.514 119.914 -0.019 0.000 2.435 27 V HA 0.944 5.065 4.120 0.001 0.000 0.290 27 V C -0.509 175.581 176.094 -0.005 0.000 1.030 27 V CA -0.267 62.022 62.300 -0.020 0.000 0.881 27 V CB 0.858 32.663 31.823 -0.031 0.000 0.983 27 V HN 0.855 nan 8.190 nan 0.000 0.445 28 S N 1.738 117.484 115.700 0.078 0.000 2.625 28 S HA 0.834 5.305 4.470 0.001 0.000 0.271 28 S C 0.588 175.300 174.600 0.185 0.000 1.161 28 S CA 0.030 58.268 58.200 0.064 0.000 0.820 28 S CB 1.212 64.280 63.200 -0.220 0.000 1.137 28 S HN 2.634 nan 8.310 nan 0.000 0.470 29 G N 0.328 109.175 108.800 0.078 0.000 2.155 29 G HA2 -0.197 3.763 3.960 0.001 0.000 0.257 29 G HA3 -0.197 3.763 3.960 0.001 0.000 0.257 29 G C -0.196 174.778 174.900 0.123 0.000 0.983 29 G CA 0.630 45.778 45.100 0.080 0.000 0.676 29 G HN 1.666 nan 8.290 nan 0.000 0.528 30 F N -1.207 118.788 119.950 0.074 0.000 2.440 30 F HA 0.901 5.429 4.527 0.001 0.000 0.328 30 F C 0.028 175.990 175.800 0.270 0.000 1.070 30 F CA -1.642 56.373 58.000 0.025 0.000 1.011 30 F CB 1.323 40.149 39.000 -0.289 0.000 1.226 30 F HN 0.182 nan 8.300 nan 0.000 0.491 31 H N 1.400 120.706 119.070 0.393 0.000 3.087 31 H HA 0.374 4.931 4.556 0.001 0.000 0.348 31 H C -2.890 172.724 175.328 0.477 0.000 1.092 31 H CA -1.621 54.691 56.048 0.440 0.000 1.285 31 H CB 2.723 32.613 29.762 0.213 0.000 1.875 31 H HN 0.496 nan 8.280 nan 0.000 0.512 32 P HA 0.053 nan 4.420 nan 0.000 0.297 32 P C 0.332 177.750 177.300 0.197 0.000 1.303 32 P CA -0.185 63.004 63.100 0.148 0.000 0.753 32 P CB 0.877 32.646 31.700 0.115 0.000 1.281 33 S N -2.658 112.886 115.700 -0.260 0.000 2.470 33 S HA 0.003 4.474 4.470 0.001 0.000 0.225 33 S C 0.527 175.122 174.600 -0.007 0.000 1.006 33 S CA 0.207 58.116 58.200 -0.485 0.000 0.934 33 S CB -0.840 61.568 63.200 -1.321 0.000 0.778 33 S HN 0.309 nan 8.310 nan 0.000 0.517 34 D N 1.615 122.001 120.400 -0.023 0.000 2.458 34 D HA 0.494 5.135 4.640 0.001 0.000 0.243 34 D C -0.456 175.865 176.300 0.035 0.000 1.146 34 D CA 0.482 54.469 54.000 -0.022 0.000 0.877 34 D CB 0.813 41.574 40.800 -0.065 0.000 1.176 34 D HN 0.404 nan 8.370 nan 0.000 0.461 35 I N 0.793 121.348 120.570 -0.026 0.000 2.828 35 I HA 0.152 4.323 4.170 0.001 0.000 0.295 35 I C -1.474 174.561 176.117 -0.136 0.000 1.459 35 I CA -0.634 60.607 61.300 -0.099 0.000 1.015 35 I CB 2.087 39.872 38.000 -0.359 0.000 1.345 35 I HN 0.156 nan 8.210 nan 0.000 0.449 36 E N 5.948 126.047 120.200 -0.168 0.000 2.158 36 E HA 0.673 5.023 4.350 0.001 0.000 0.271 36 E C -1.926 174.492 176.600 -0.303 0.000 0.911 36 E CA -0.614 55.671 56.400 -0.192 0.000 0.767 36 E CB 1.934 31.556 29.700 -0.130 0.000 1.120 36 E HN 0.399 nan 8.360 nan 0.000 0.405 37 V N 4.711 124.340 119.914 -0.475 0.000 2.638 37 V HA 0.397 4.518 4.120 0.001 0.000 0.306 37 V C -0.760 175.049 176.094 -0.475 0.000 1.052 37 V CA -0.888 61.036 62.300 -0.626 0.000 0.885 37 V CB 2.017 33.060 31.823 -1.301 0.000 0.999 37 V HN 0.740 nan 8.190 nan 0.000 0.424 38 D N 3.625 123.859 120.400 -0.276 0.000 2.575 38 D HA 0.574 5.215 4.640 0.001 0.000 0.236 38 D C -0.813 175.420 176.300 -0.112 0.000 1.075 38 D CA -0.375 53.530 54.000 -0.158 0.000 0.860 38 D CB 3.009 43.752 40.800 -0.095 0.000 1.475 38 D HN 0.296 nan 8.370 nan 0.000 0.474 39 L N 1.680 122.866 121.223 -0.062 0.000 2.312 39 L HA 0.473 4.814 4.340 0.001 0.000 0.281 39 L C -0.165 176.708 176.870 0.006 0.000 1.070 39 L CA -0.586 54.236 54.840 -0.030 0.000 0.805 39 L CB 0.872 42.908 42.059 -0.038 0.000 1.174 39 L HN 0.116 nan 8.230 nan 0.000 0.434 40 L N 3.343 124.588 121.223 0.036 0.000 2.342 40 L HA 0.577 4.917 4.340 0.001 0.000 0.271 40 L C -0.404 176.494 176.870 0.047 0.000 1.008 40 L CA -0.740 54.118 54.840 0.030 0.000 0.818 40 L CB 2.110 44.174 42.059 0.008 0.000 1.296 40 L HN 0.517 nan 8.230 nan 0.000 0.427 41 K N 2.777 123.158 120.400 -0.032 0.000 2.450 41 K HA 0.290 4.611 4.320 0.001 0.000 0.257 41 K C -0.499 175.993 176.600 -0.180 0.000 0.953 41 K CA -0.490 55.663 56.287 -0.222 0.000 0.844 41 K CB 0.725 33.161 32.500 -0.107 0.000 1.103 41 K HN 0.659 nan 8.250 nan 0.000 0.429 42 N N 3.364 121.935 118.700 -0.215 0.000 2.716 42 N HA -0.232 4.509 4.740 0.001 0.000 0.250 42 N C 0.549 176.021 175.510 -0.063 0.000 1.033 42 N CA 1.511 54.492 53.050 -0.114 0.000 0.727 42 N CB -1.297 37.127 38.487 -0.105 0.000 0.950 42 N HN 1.124 nan 8.380 nan 0.000 0.541 43 G N -1.600 107.170 108.800 -0.050 0.000 2.179 43 G HA2 -0.339 3.622 3.960 0.001 0.000 0.260 43 G HA3 -0.339 3.622 3.960 0.001 0.000 0.260 43 G C -0.127 174.759 174.900 -0.023 0.000 0.977 43 G CA 0.708 45.791 45.100 -0.027 0.000 0.641 43 G HN 0.480 nan 8.290 nan 0.000 0.533 44 E N 0.104 120.288 120.200 -0.027 0.000 2.175 44 E HA 0.561 4.912 4.350 0.001 0.000 0.278 44 E C 0.573 177.167 176.600 -0.010 0.000 0.969 44 E CA -0.906 55.483 56.400 -0.017 0.000 0.796 44 E CB 0.807 30.497 29.700 -0.016 0.000 1.104 44 E HN 0.436 nan 8.360 nan 0.000 0.395 45 R N 3.675 124.169 120.500 -0.009 0.000 2.538 45 R HA 0.060 4.401 4.340 0.001 0.000 0.282 45 R C -0.336 175.966 176.300 0.005 0.000 1.009 45 R CA -0.057 56.038 56.100 -0.007 0.000 1.063 45 R CB 0.127 30.419 30.300 -0.014 0.000 0.945 45 R HN 0.549 nan 8.270 nan 0.000 0.414 46 I N 4.257 124.835 120.570 0.014 0.000 2.496 46 I HA -0.034 4.136 4.170 0.001 0.000 0.285 46 I C 1.509 177.634 176.117 0.013 0.000 1.080 46 I CA 0.129 61.443 61.300 0.024 0.000 1.404 46 I CB 1.412 39.436 38.000 0.040 0.000 1.403 46 I HN 0.821 nan 8.210 nan 0.000 0.539 47 E N 4.796 125.003 120.200 0.013 0.000 2.033 47 E HA -0.084 4.266 4.350 0.001 0.000 0.189 47 E C 0.983 177.587 176.600 0.007 0.000 0.979 47 E CA 0.978 57.383 56.400 0.008 0.000 0.802 47 E CB 0.262 29.967 29.700 0.008 0.000 0.763 47 E HN 0.430 nan 8.360 nan 0.000 0.449 48 K N 1.116 121.517 120.400 0.003 0.000 2.862 48 K HA 0.142 4.463 4.320 0.001 0.000 0.229 48 K C -0.813 175.772 176.600 -0.024 0.000 1.107 48 K CA -0.381 55.903 56.287 -0.006 0.000 1.222 48 K CB 0.618 33.114 32.500 -0.006 0.000 1.067 48 K HN -0.038 nan 8.250 nan 0.000 0.464 49 V N 1.741 121.648 119.914 -0.013 0.000 2.637 49 V HA 0.007 4.128 4.120 0.001 0.000 0.296 49 V C 0.514 176.554 176.094 -0.090 0.000 1.046 49 V CA 0.176 62.454 62.300 -0.037 0.000 1.066 49 V CB 0.979 32.829 31.823 0.044 0.000 0.968 49 V HN 0.331 nan 8.190 nan 0.000 0.483 50 E N 2.702 122.698 120.200 -0.340 0.000 2.243 50 E HA 0.703 5.054 4.350 0.001 0.000 0.260 50 E C -1.101 175.150 176.600 -0.582 0.000 0.985 50 E CA -0.740 55.357 56.400 -0.505 0.000 0.858 50 E CB 1.968 31.227 29.700 -0.735 0.000 1.210 50 E HN 0.986 nan 8.360 nan 0.000 0.411 51 H N -2.567 116.223 119.070 -0.467 0.000 3.016 51 H HA 0.447 5.004 4.556 0.001 0.000 0.362 51 H C -0.862 174.415 175.328 -0.086 0.000 1.233 51 H CA -1.112 54.686 56.048 -0.417 0.000 1.124 51 H CB 0.840 29.994 29.762 -1.013 0.000 1.850 51 H HN 0.431 nan 8.280 nan 0.000 0.549 52 S N 0.479 116.236 115.700 0.095 0.000 2.608 52 S HA 0.134 4.605 4.470 0.001 0.000 0.261 52 S C -0.323 174.320 174.600 0.072 0.000 1.314 52 S CA -0.774 57.482 58.200 0.094 0.000 0.992 52 S CB 0.470 63.773 63.200 0.171 0.000 0.935 52 S HN 0.657 nan 8.310 nan 0.000 0.564 53 D N 0.863 121.285 120.400 0.038 0.000 2.350 53 D HA 0.208 4.849 4.640 0.001 0.000 0.249 53 D C 0.065 176.385 176.300 0.032 0.000 1.119 53 D CA -0.369 53.651 54.000 0.035 0.000 0.886 53 D CB 0.555 41.359 40.800 0.008 0.000 1.195 53 D HN 0.465 nan 8.370 nan 0.000 0.437 54 L N 2.012 123.262 121.223 0.044 0.000 2.559 54 L HA 0.092 4.433 4.340 0.001 0.000 0.274 54 L C 0.223 177.082 176.870 -0.019 0.000 1.205 54 L CA 1.072 55.925 54.840 0.022 0.000 0.907 54 L CB 0.207 42.285 42.059 0.031 0.000 1.153 54 L HN 0.301 nan 8.230 nan 0.000 0.490 55 S N 3.582 119.175 115.700 -0.179 0.000 2.705 55 S HA 0.867 5.337 4.470 0.001 0.000 0.280 55 S C -1.225 173.157 174.600 -0.362 0.000 1.174 55 S CA -0.419 57.585 58.200 -0.327 0.000 0.823 55 S CB 0.883 63.787 63.200 -0.493 0.000 1.162 55 S HN 0.539 nan 8.310 nan 0.000 0.487 56 F N -0.678 119.102 119.950 -0.283 0.000 2.662 56 F HA 0.832 5.360 4.527 0.001 0.000 0.312 56 F C -0.247 175.589 175.800 0.059 0.000 1.113 56 F CA -0.922 56.964 58.000 -0.191 0.000 0.951 56 F CB 0.916 39.697 39.000 -0.365 0.000 1.344 56 F HN 0.385 nan 8.300 nan 0.000 0.462 57 S N 0.360 116.238 115.700 0.298 0.000 2.686 57 S HA 0.300 4.771 4.470 0.001 0.000 0.270 57 S C 0.848 175.428 174.600 -0.033 0.000 1.194 57 S CA -0.850 57.432 58.200 0.138 0.000 0.990 57 S CB 1.357 64.620 63.200 0.104 0.000 1.029 57 S HN 0.714 nan 8.310 nan 0.000 0.560 58 K N 0.896 121.212 120.400 -0.140 0.000 2.209 58 K HA -0.126 4.194 4.320 0.001 0.000 0.204 58 K C 0.854 177.159 176.600 -0.492 0.000 1.048 58 K CA 1.454 57.557 56.287 -0.308 0.000 0.940 58 K CB -0.164 32.215 32.500 -0.203 0.000 0.729 58 K HN 0.602 nan 8.250 nan 0.000 0.451 59 D N -1.583 118.646 120.400 -0.285 0.000 2.319 59 D HA -0.110 4.531 4.640 0.001 0.000 0.230 59 D C -0.288 175.943 176.300 -0.114 0.000 1.094 59 D CA -0.126 53.744 54.000 -0.217 0.000 0.856 59 D CB -0.462 40.306 40.800 -0.052 0.000 0.915 59 D HN 0.363 nan 8.370 nan 0.000 0.517 60 W N -0.063 121.205 121.300 -0.054 0.000 1.828 60 W HA -0.293 4.368 4.660 0.000 0.000 0.253 60 W C 0.415 176.715 176.519 -0.364 0.000 1.019 60 W CA 0.497 57.687 57.345 -0.259 0.000 0.447 60 W CB -2.514 26.750 29.460 -0.326 0.000 2.033 60 W HN 0.209 nan 8.180 nan 0.000 1.268 61 S N 0.718 116.393 115.700 -0.041 0.000 2.576 61 S HA 0.577 5.048 4.470 0.001 0.000 0.276 61 S C -0.148 174.277 174.600 -0.292 0.000 1.339 61 S CA -0.605 57.519 58.200 -0.128 0.000 1.039 61 S CB 0.837 64.031 63.200 -0.009 0.000 0.902 61 S HN 0.063 nan 8.310 nan 0.000 0.516 62 F N 1.681 121.413 119.950 -0.364 0.000 2.370 62 F HA 0.555 5.083 4.527 0.001 0.000 0.324 62 F C 0.265 175.723 175.800 -0.570 0.000 1.116 62 F CA -0.587 57.080 58.000 -0.554 0.000 1.123 62 F CB 0.728 39.184 39.000 -0.906 0.000 1.238 62 F HN 0.757 nan 8.300 nan 0.000 0.536 63 Y N -0.500 119.787 120.300 -0.023 0.000 2.562 63 Y HA 0.849 5.399 4.550 0.001 0.000 0.345 63 Y C -2.011 174.038 175.900 0.248 0.000 1.045 63 Y CA -1.967 56.173 58.100 0.068 0.000 1.028 63 Y CB 1.206 39.696 38.460 0.050 0.000 1.297 63 Y HN 0.463 nan 8.280 nan 0.000 0.463 64 L N 3.483 124.994 121.223 0.480 0.000 2.472 64 L HA 0.491 4.832 4.340 0.001 0.000 0.260 64 L C -1.710 175.469 176.870 0.516 0.000 0.963 64 L CA -1.010 54.090 54.840 0.434 0.000 0.829 64 L CB 2.575 44.876 42.059 0.403 0.000 1.348 64 L HN 0.730 nan 8.230 nan 0.000 0.408 65 L N 2.396 123.897 121.223 0.464 0.000 2.287 65 L HA 0.544 4.884 4.340 0.001 0.000 0.287 65 L C -1.334 175.738 176.870 0.337 0.000 1.022 65 L CA 0.054 55.179 54.840 0.475 0.000 0.814 65 L CB 0.876 43.153 42.059 0.363 0.000 1.217 65 L HN 0.264 nan 8.230 nan 0.000 0.420 66 Y N 5.506 125.990 120.300 0.306 0.000 2.360 66 Y HA 0.617 5.168 4.550 0.001 0.000 0.337 66 Y C -0.618 175.412 175.900 0.217 0.000 1.039 66 Y CA -0.172 58.053 58.100 0.208 0.000 1.109 66 Y CB 1.399 39.905 38.460 0.076 0.000 1.201 66 Y HN 0.585 nan 8.280 nan 0.000 0.458 67 Y N -0.784 119.592 120.300 0.127 0.000 2.581 67 Y HA 0.775 5.326 4.550 0.001 0.000 0.337 67 Y C -0.950 175.012 175.900 0.103 0.000 1.108 67 Y CA -1.327 56.813 58.100 0.067 0.000 1.033 67 Y CB 1.756 40.248 38.460 0.053 0.000 1.318 67 Y HN 0.525 nan 8.280 nan 0.000 0.459 68 T N 0.785 115.447 114.554 0.181 0.000 2.889 68 T HA 0.306 4.657 4.350 0.001 0.000 0.315 68 T C -1.492 173.181 174.700 -0.045 0.000 1.291 68 T CA -0.761 61.379 62.100 0.066 0.000 1.028 68 T CB 1.455 70.298 68.868 -0.042 0.000 1.235 68 T HN 0.799 nan 8.240 nan 0.000 0.491 69 E N 1.985 122.023 120.200 -0.269 0.000 2.413 69 E HA 0.428 4.779 4.350 0.001 0.000 0.263 69 E C -0.689 175.825 176.600 -0.144 0.000 1.015 69 E CA 0.182 56.258 56.400 -0.540 0.000 0.916 69 E CB 0.391 29.822 29.700 -0.449 0.000 0.947 69 E HN 0.433 nan 8.360 nan 0.000 0.440 70 F N -1.287 118.413 119.950 -0.417 0.000 2.693 70 F HA 0.427 4.955 4.527 0.001 0.000 0.309 70 F C -1.303 174.344 175.800 -0.256 0.000 1.129 70 F CA -1.248 56.555 58.000 -0.329 0.000 0.948 70 F CB 1.220 39.898 39.000 -0.537 0.000 1.315 70 F HN 0.063 nan 8.300 nan 0.000 0.447 71 T N 4.313 118.627 114.554 -0.399 0.000 2.912 71 T HA 0.462 4.812 4.350 0.001 0.000 0.326 71 T C -2.848 171.611 174.700 -0.401 0.000 1.080 71 T CA -1.131 60.701 62.100 -0.447 0.000 1.000 71 T CB 1.129 69.890 68.868 -0.179 0.000 1.008 71 T HN 0.448 nan 8.240 nan 0.000 0.473 72 P HA 0.264 nan 4.420 nan 0.000 0.271 72 P C -0.038 177.295 177.300 0.055 0.000 1.218 72 P CA -0.156 62.857 63.100 -0.144 0.000 0.780 72 P CB 0.666 32.335 31.700 -0.052 0.000 0.901 73 T N -2.665 112.009 114.554 0.199 0.000 2.858 73 T HA 0.262 4.613 4.350 0.001 0.000 0.285 73 T C 1.077 175.867 174.700 0.150 0.000 1.052 73 T CA -0.640 61.540 62.100 0.133 0.000 1.009 73 T CB 1.509 70.443 68.868 0.110 0.000 1.241 73 T HN 0.435 nan 8.240 nan 0.000 0.542 74 E N 0.253 120.509 120.200 0.093 0.000 2.110 74 E HA -0.117 4.233 4.350 0.001 0.000 0.193 74 E C 1.593 178.240 176.600 0.078 0.000 0.988 74 E CA 1.085 57.529 56.400 0.074 0.000 0.804 74 E CB 0.016 29.742 29.700 0.044 0.000 0.745 74 E HN 0.597 nan 8.360 nan 0.000 0.458 75 K N -0.027 120.419 120.400 0.077 0.000 2.365 75 K HA 0.073 4.393 4.320 0.001 0.000 0.195 75 K C -0.103 176.531 176.600 0.057 0.000 1.079 75 K CA -0.115 56.205 56.287 0.055 0.000 0.979 75 K CB 0.465 32.985 32.500 0.034 0.000 0.929 75 K HN 0.081 nan 8.250 nan 0.000 0.523 76 D N 2.894 123.343 120.400 0.081 0.000 2.425 76 D HA 0.021 4.662 4.640 0.001 0.000 0.247 76 D C -0.332 175.981 176.300 0.022 0.000 1.147 76 D CA 0.727 54.733 54.000 0.010 0.000 0.879 76 D CB 0.833 41.645 40.800 0.020 0.000 1.179 76 D HN 0.075 nan 8.370 nan 0.000 0.456 77 E N 1.583 121.711 120.200 -0.120 0.000 2.175 77 E HA 0.298 4.649 4.350 0.001 0.000 0.278 77 E C -0.774 175.696 176.600 -0.217 0.000 0.969 77 E CA -0.570 55.813 56.400 -0.028 0.000 0.796 77 E CB 1.157 30.855 29.700 -0.003 0.000 1.104 77 E HN 0.333 nan 8.360 nan 0.000 0.395 78 Y N 0.793 121.260 120.300 0.278 0.000 2.509 78 Y HA 0.708 5.259 4.550 0.001 0.000 0.341 78 Y C 0.166 176.169 175.900 0.172 0.000 1.038 78 Y CA -0.679 57.532 58.100 0.185 0.000 1.089 78 Y CB 2.178 40.709 38.460 0.118 0.000 1.241 78 Y HN 0.591 nan 8.280 nan 0.000 0.468 79 A N 0.433 123.390 122.820 0.228 0.000 2.599 79 A HA 0.659 4.980 4.320 0.001 0.000 0.290 79 A C -1.912 175.716 177.584 0.074 0.000 1.101 79 A CA -0.743 51.384 52.037 0.149 0.000 0.674 79 A CB 1.061 20.118 19.000 0.096 0.000 1.277 79 A HN 0.823 nan 8.150 nan 0.000 0.419 80 c N 0.633 119.263 118.600 0.049 0.000 2.379 80 c HA 0.843 5.414 4.570 0.001 0.000 0.323 80 c C 0.002 174.078 174.090 -0.023 0.000 1.262 80 c CA -0.453 55.873 56.329 -0.006 0.000 1.581 80 c CB 0.500 43.008 42.510 -0.005 0.000 2.221 80 c HN 0.907 nan 8.230 nan 0.000 0.497 81 R N 4.485 124.948 120.500 -0.061 0.000 2.387 81 R HA 0.780 5.120 4.340 0.001 0.000 0.314 81 R C -1.660 174.572 176.300 -0.114 0.000 0.958 81 R CA -0.328 55.733 56.100 -0.066 0.000 0.846 81 R CB 1.335 31.601 30.300 -0.057 0.000 1.147 81 R HN 0.656 nan 8.270 nan 0.000 0.447 82 V N 4.399 124.252 119.914 -0.102 0.000 2.588 82 V HA 0.396 4.516 4.120 0.001 0.000 0.304 82 V C -0.521 175.513 176.094 -0.100 0.000 1.042 82 V CA -0.863 61.352 62.300 -0.141 0.000 0.877 82 V CB 1.814 33.548 31.823 -0.147 0.000 0.996 82 V HN 0.857 nan 8.190 nan 0.000 0.425 83 N N 2.236 120.872 118.700 -0.107 0.000 2.269 83 N HA 0.562 5.303 4.740 0.001 0.000 0.304 83 N C -1.546 173.953 175.510 -0.019 0.000 1.072 83 N CA -0.552 52.465 53.050 -0.056 0.000 0.802 83 N CB 1.528 39.979 38.487 -0.061 0.000 1.348 83 N HN 0.897 nan 8.380 nan 0.000 0.484 84 H N 1.986 120.990 119.070 -0.109 0.000 3.037 84 H HA 0.087 4.644 4.556 0.001 0.000 0.355 84 H C -0.129 175.173 175.328 -0.042 0.000 1.263 84 H CA -0.521 55.468 56.048 -0.097 0.000 1.129 84 H CB 1.959 31.647 29.762 -0.123 0.000 1.861 84 H HN 0.362 nan 8.280 nan 0.000 0.546 85 V N 2.740 122.329 119.914 -0.542 0.000 2.720 85 V HA -0.193 3.928 4.120 0.001 0.000 0.256 85 V C 2.077 178.116 176.094 -0.092 0.000 1.082 85 V CA 2.872 65.007 62.300 -0.275 0.000 1.101 85 V CB -0.642 31.007 31.823 -0.290 0.000 0.693 85 V HN 0.898 nan 8.190 nan 0.000 0.479 86 T N -1.883 112.700 114.554 0.049 0.000 3.072 86 T HA 0.113 4.464 4.350 0.001 0.000 0.266 86 T C 0.615 175.376 174.700 0.102 0.000 1.127 86 T CA 0.355 62.547 62.100 0.152 0.000 1.107 86 T CB -0.396 68.645 68.868 0.288 0.000 0.910 86 T HN 0.370 nan 8.240 nan 0.000 0.513 87 L N 1.369 122.640 121.223 0.080 0.000 2.295 87 L HA 0.406 4.747 4.340 0.001 0.000 0.285 87 L C 1.197 178.078 176.870 0.019 0.000 1.035 87 L CA -0.749 54.120 54.840 0.048 0.000 0.806 87 L CB 1.766 43.852 42.059 0.044 0.000 1.214 87 L HN 0.033 nan 8.230 nan 0.000 0.426 88 S N 1.170 116.879 115.700 0.015 0.000 2.402 88 S HA -0.081 4.389 4.470 0.001 0.000 0.229 88 S C 0.375 174.974 174.600 -0.001 0.000 1.021 88 S CA 0.809 59.013 58.200 0.005 0.000 0.974 88 S CB -0.082 63.122 63.200 0.007 0.000 0.800 88 S HN 0.760 nan 8.310 nan 0.000 0.484 89 Q N -0.236 119.564 119.800 -0.000 0.000 2.534 89 Q HA 0.465 4.805 4.340 0.001 0.000 0.290 89 Q C -3.528 172.467 176.000 -0.009 0.000 0.991 89 Q CA -2.402 53.397 55.803 -0.007 0.000 0.783 89 Q CB 0.832 29.567 28.738 -0.006 0.000 1.470 89 Q HN -0.135 nan 8.270 nan 0.000 0.406 90 P HA 0.029 nan 4.420 nan 0.000 0.265 90 P C -1.188 176.102 177.300 -0.018 0.000 1.193 90 P CA 0.151 63.237 63.100 -0.025 0.000 0.765 90 P CB 0.433 32.113 31.700 -0.033 0.000 0.823 91 K N 3.649 124.037 120.400 -0.020 0.000 2.201 91 K HA 0.419 4.740 4.320 0.001 0.000 0.278 91 K C -0.671 175.921 176.600 -0.013 0.000 1.027 91 K CA -0.480 55.801 56.287 -0.011 0.000 0.909 91 K CB 0.310 32.805 32.500 -0.009 0.000 1.062 91 K HN 0.400 nan 8.250 nan 0.000 0.465 92 I N 4.617 125.187 120.570 0.001 0.000 2.378 92 I HA 0.235 4.406 4.170 0.001 0.000 0.291 92 I C -0.839 175.294 176.117 0.028 0.000 0.992 92 I CA -1.105 60.200 61.300 0.009 0.000 1.154 92 I CB 1.938 39.944 38.000 0.010 0.000 1.315 92 I HN 0.257 nan 8.210 nan 0.000 0.448 93 V N 6.748 126.688 119.914 0.043 0.000 2.409 93 V HA 0.323 4.443 4.120 0.001 0.000 0.291 93 V C 0.026 176.183 176.094 0.103 0.000 1.020 93 V CA -0.933 61.409 62.300 0.070 0.000 0.848 93 V CB 1.630 33.500 31.823 0.080 0.000 0.990 93 V HN 0.636 nan 8.190 nan 0.000 0.430 94 K N 3.179 123.645 120.400 0.111 0.000 2.185 94 K HA 0.212 4.533 4.320 0.001 0.000 0.271 94 K C -0.541 176.200 176.600 0.234 0.000 1.013 94 K CA -0.479 55.900 56.287 0.153 0.000 0.943 94 K CB 1.132 33.695 32.500 0.104 0.000 0.998 94 K HN 0.663 nan 8.250 nan 0.000 0.468 95 W N 4.146 125.506 121.300 0.100 0.000 2.368 95 W HA 0.017 4.678 4.660 0.001 0.000 0.316 95 W C -0.495 176.099 176.519 0.125 0.000 1.375 95 W CA -0.007 57.409 57.345 0.118 0.000 1.261 95 W CB 0.240 29.785 29.460 0.142 0.000 1.298 95 W HN 0.437 nan 8.180 nan 0.000 0.539 96 D N 5.844 126.077 120.400 -0.278 0.000 2.408 96 D HA 0.161 4.802 4.640 0.001 0.000 0.243 96 D C 1.290 177.213 176.300 -0.628 0.000 1.075 96 D CA -0.593 53.149 54.000 -0.430 0.000 0.832 96 D CB 1.214 41.928 40.800 -0.144 0.000 1.162 96 D HN 0.657 nan 8.370 nan 0.000 0.515 97 R N 2.200 122.183 120.500 -0.862 0.000 2.285 97 R HA -0.010 4.330 4.340 0.001 0.000 0.213 97 R C -0.257 175.974 176.300 -0.114 0.000 1.068 97 R CA 0.679 56.476 56.100 -0.505 0.000 1.004 97 R CB 0.073 30.082 30.300 -0.485 0.000 0.873 97 R HN 0.146 nan 8.270 nan 0.000 0.467 98 D N 0.239 120.568 120.400 -0.119 0.000 2.319 98 D HA 0.130 4.771 4.640 0.001 0.000 0.230 98 D C 0.281 176.581 176.300 -0.000 0.000 1.094 98 D CA 0.558 54.537 54.000 -0.036 0.000 0.856 98 D CB 0.293 41.067 40.800 -0.044 0.000 0.915 98 D HN 0.210 nan 8.370 nan 0.000 0.517 99 M N 0.000 119.615 119.600 0.026 0.000 2.572 99 M HA 0.000 4.481 4.480 0.001 0.000 0.227 99 M CA 0.000 55.333 55.300 0.055 0.000 0.988 99 M CB 0.000 32.631 32.600 0.051 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411